2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(4-hydroxycyclohexyl)oxyphenyl]acetic acid

C23H29N3O5 — CID 22038873

IUPAC2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(4-hydroxycyclohexyl)oxyphenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OCC)cc(OC3CCC(O)CC3)c2)cc1
InChIInChI=1S/C23H29N3O5/c1-2-30-19-11-15(12-20(13-19)31-18-9-7-17(27)8-10-18)21(23(28)29)26-16-5-3-14(4-6-16)22(24)25/h3-6,11-13,17-18,21,26-27H,2,7-10H2,1H3,(H3,24,25)(H,28,29)
InChIKeyDEGRHQBKZOASMX-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.29
Rot. Bonds9

About 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(4-hydroxycyclohexyl)oxyphenyl]acetic acid

2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(4-hydroxycyclohexyl)oxyphenyl]acetic acid (PubChem CID 22038873) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(4-hydroxycyclohexyl)oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(4-hydroxycyclohexyl)oxyphenyl]acetic acid
PubChem CID22038873
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(4-hydroxycyclohexyl)oxyphenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OCC)cc(OC3CCC(O)CC3)c2)cc1
InChIInChI=1S/C23H29N3O5/c1-2-30-19-11-15(12-20(13-19)31-18-9-7-17(27)8-10-18)21(23(28)29)26-16-5-3-14(4-6-16)22(24)25/h3-6,11-13,17-18,21,26-27H,2,7-10H2,1H3,(H3,24,25)(H,28,29)
InChIKeyDEGRHQBKZOASMX-UHFFFAOYSA-N
XLogP3.29
TPSA137.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(4-hydroxycyclohexyl)oxyphenyl]acetic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(4-hydroxycyclohexyl)oxyphenyl]acetic acid (CID 22038873) is 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(4-hydroxycyclohexyl)oxyphenyl]acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(4-hydroxycyclohexyl)oxyphenyl]acetic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(4-hydroxycyclohexyl)oxyphenyl]acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OCC)cc(OC3CCC(O)CC3)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(4-hydroxycyclohexyl)oxyphenyl]acetic acid?
The InChIKey is DEGRHQBKZOASMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-2-30-19-11-15(12-20(13-19)31-18-9-7-17(27)8-10-18)21(23(28)29)26-16-5-3-14(4-6-16)22(24)25/h3-6,11-13,17-18,21,26-27H,2,7-10H2,1H3,(H3,24,25)(H,28,29).
What are the key properties of 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(4-hydroxycyclohexyl)oxyphenyl]acetic acid?
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(4-hydroxycyclohexyl)oxyphenyl]acetic acid has a molecular weight of 427.50 g/mol, XLogP of 3.29, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(4-hydroxycyclohexyl)oxyphenyl]acetic acid is sourced from PubChem (CID 22038873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).